Ceilidh ... Interpretation SAP coefficients

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Interpretation SAP coefficients

Hi, all.
I now comprehend results of calculations TD-DFT by means of FireFly.
Has found in Forum discussion of a similar problem - a full fog:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35d443cd3dzG-7147-1332+00.htm

Me interpretation of position of strips in the calculated spectrum of absorption - position of strips and their intensity interests.

My questions:
1) As are obviously connected SAP coefficients, resulted in the table of results of my calculations with characteristics of spectra which me interest? Whether it is possible if necessary most on SAP coefficients to reproduce these characteristics for check?
EXCITED STATE 2 ENERGY= -1311.8178999363 S = 0.0 SPACE SYM = A

----------------------------------------------
EXCITATIONS & DEEXCITATIONS SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
93 97 0.14557788
97 93 0.04523790
93 98 -0.10327981
98 93 -0.02115534
94 95 0.97250937
95 94 -0.06443424
94 96 -0.10968391
96 94 0.01536845
----------------------------------------------............................................................................

2) Why the sums of squares of differences SAP coefficients under the similar tables it is stable more units? It and is necessary? It is important for calculation of contributions ÌÎ in percentage.

3) As the data from the table "Unrelaxed dipole is connected..." with the previous table "TDDFT exitation..."?

4) For what the given tables "TDDFT natural orbital..." are practically used, except as for obvious reasonings: for some ÍÎÌÎ occupance become less than 2 (why and so it is clear) etc.? This table can is necessary (is necessary instead of useful) to any further calculations?

Many thanks,
Alexandr

Fri Feb 25 '11 0:37am

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